Aktuelle Masterarbeitsthemen der Forschungsgruppe Computational Pharmacy
Current Master's Theses-Projects of the Research Group Computational Pharmacy

 

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MSc PharmazieMSc Drug SciencesBemerkungen
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Using artificial intelligence for next generation modeling of protein-ligand interactions  

Prof. Markus Lill
Dr. Amr Abdallah

jaja 
Comprehensive physico-chemical and toxicological characterization of polymer building blocks (oligomers) using in silico methodsPD Dr. Martin Smieškojaja 
Improving protein stability: rational design of isopeptide bondsPD Dr. Martin Smieškojaja 
Development of methods and models for off-target binding predictionPD Dr. Martin Smieškojaja 
Structural and thermodynamic properties of oligosaccharides relevant for drug designPD Dr. Martin Smieškojaja 
Exploring structural and functional aspects of Collectin 11 by computational simulationsPD Dr. Martin Smieškojaja 
Predicting drug – target interactions using deep learningManuel Sellnerjaja 
Improving molecular docking results using deep learningManuel Sellnerneinja 
Improving the accuracy and efficiency of ligand-based virtual screening using molecular modeling and artificial intelligence: Application to VirtualToxLab Manuel Sellner
Prof. Markus Lill
jaja 
The generation and refinement of high-quality 3D-structures for various pharmaceutically & toxicologically relevant targets and ligandsManuel Sellnerjaja 
High throughput virtual screening of approved drugs inhibiting CYP11B1 enzyme.Jacek Kędzierskijaja 
Virtual screening and rational drug design of CYP11B2 enzyme inhibitors.Jacek Kędzierskijaja 
     
No longer available
Investigating the dominant role of water in sugar-protein interactions
Prof. Markus Lill
 
jaja 
No longer available
Substrate prediction of Human Carboxylesterase 1 and 2
Prof. Markus Lill
PD Dr. Martin Smieško
jaja 

No longer available
Comparison of hydration sites on nuclear receptors

André Fischerjaja 
No longer available
Polypharmacy at the androgen receptor - modeling drug-drug interactions
André Fischerjaja 
No longer available
Large-scale virtual screening of for endocrine active compounds
PD Dr. Martin Smieškojaja 
No longer available
Distinguishing agonists and antagonists at the androgen receptor
André Fischerjaja